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At least 1,495 records · Page 83

Improving the Confidence in Retrievals of Vertical Distributions of Cloud Condensation Nuclei Number Concentration from ARM Supported by Aircraft In Situ Observations

Accurate quantification of the vertical distribution of cloud condensation nuclei (CCN) number concentrations is critical for improving our understanding of aerosol–cloud interactions. Ground-based Raman lidars operated by the Atmospheric Radiation Measurement (ARM) program, together with surface CCN measurements, are used to retrieve vertically resolved CCN number concentrations (Retrieved Number concentration of CCN, RNCCN). These retrievals rely on several assumptions, including that aerosol composition is vertically homogeneous. To assess this assumption, we developed and tested a framework to infer the dominant aerosol classes/types at different altitudes. This was done by applying a k-Nearest-Neighbors (kNN) algorithm to lidar ratio and linear depolarization ratio measurements from Raman lidar. We evaluated the framework using aircraft aerosol and CCN measurements from the ARM Holistic Interactions of Shallow Clouds, Aerosols, and Land Ecosystems (HI-SCALE) field campaign. The results show that RNCCN performance degrades as vertical aerosol complexity increases, i.e., RNCCN agrees with the aircraft CCN in vertically homogeneous conditions, but closure decreases in layered aerosol structures. To generalize beyond individual examples, we introduce a metric (heterogeneity index) that quantifies the vertical complexity by assessing the variation of inferred aerosol classes/types. Case-level statistics show a tendency for RNCCN and aircraft differences to increase with this metric. By detecting retrievals that are likely compromised by aerosol vertical heterogeneity, the proposed framework improves the interpretability and effective use of RNCCN used for long-term evaluation of models and aerosol–cloud interactions.

Tian, Jingjing↗

Analysis of the laser welding keyhole using inline coherent imaging

Laser beam welding is a widely used fusion welding process in many industrial applications such as automotive, aerospace, energy, defense, and medical products. Industry has a fundamental need to model the laser welding process to minimize experimental testing and improve confidence in production welds. However, computational models attempting to predict weld formation are limited by an incomplete understanding of the beam-material interactions. As a consequence, these models do not accurately predict the mechanisms associated with laser weld formation. To improve the current state of prediction capabilities, it is vital to better detect/measure the physical aspects of the weld pool during high energy density welding. In this work, a novel real-time laser weld monitoring device using inline coherent imaging (ICI) was used to provide a fundamental understanding of laser weld formation via vaporization. The objective of this work was to investigate and quantify the relationship relating laser weld parameters and the vapor capillary (keyhole) through a state-of-the-art measurement technique. Bead-on-plate laser beam welds were produced with partial penetration on 304L stainless steel, 2205 duplex stainless steel, and Ti-6Al-4V. Keyhole monitoring was performed using a commercially available ICI system to collect keyhole penetration data in real time. These measurements were reconstructed to generate the vapor capillary shape at different welding parameters. Process parameters significantly influenced the keyhole shape and the keyhole root position relative to the process beam. Finally, the keyhole geometry showed distinct differences between the stainless steel alloys and Ti-6Al-4V.

2205↗

Edge Reconstruction in a Quantum Spin Hall Insulator

We study interaction-driven edge reconstruction in a quantum spin Hall insulator described by the Bernevig-Hughes-Zhang model with Kanamori-Hubbard interactions using the real-space density matrix renormalization group method in both the grand-canonical and canonical ensembles. For a two-dimensional cylinder with a smooth edge, we identify discrete particle-number transitions that lead to a spin-polarized edge state stabilized by an emergent ferromagnetic exchange interaction. The reconstruction is orbital-selective, occurring predominantly in the 𝑠-orbital channel. Our results reveal a microscopic mechanism for emergent fluctuating moments at the edge that could compromise the topological protection of helical edge states by time-reversal symmetry.

Soni, Rahul [ORNL] (ORCID:0000000317714299)↗

Next-Generation Materials Design: Quantum Mechanics and Data-Driven Modeling

The future of materials design is rapidly advancing through the combination of quantum mechanics and data-driven modeling. These approaches integrate quantum principles with advanced data analysis, enabling precise insights into material behavior. This talk will highlight recent progress in using these methods for computational design, particularly in high-entropy alloy catalysts, emphasizing the role of hierarchical machine-learning architectures for accurate predictions. Additionally, I will discuss our work on developing machine learning interatomic potentials (MLPs) for single-element metals, metal oxides, and alloys under extreme conditions, focusing on melting behavior and phase properties at high temperatures and pressures. We have also refined our MLP models to capture dynamic surface interactions, such as CO2 and CO adsorption on MgO, using both static and molecular dynamics simulations. These models maintain high accuracy while significantly reducing computational costs compared to first-principles calculations. By enabling efficient and accurate simulations, this work supports broader community adoption, optimizes datasets for materials discovery, and extends the accessible time, size, and environmental conditions beyond the limits of experiments and traditional simulations.

machine learning↗

Self-Consistent Relativistic Electron Scattering using the Sherlock Scattering Model for X-ray Diagnostics

We present on a new, self-consistent, arbitrary-temperature Romberg integration scheme for modeling electron scattering in materials in a LANL Lagrangian Shock Hydro (LSH) code. Electron beam-target interactions are fundamental to a wide range of scientific and technological applications. When high-energy electron beams hit their target, they may scatter, deposit energy, or ionize the source. These processes govern the behavior and outcomes in nanotechnology manufacturing, electron microscopy, and modern X-ray diagnostics. Simulating these interactions is essential for interpreting experimental results, predicting material responses, and designing efficient tools and experiments. At Los Alamos, this is done using a LSH code, which is a multi-dimension, multi-material, massively parallel, multi-physics code used to simulate applications from asteroid impacts to electron beam interactions. By effectively and efficiently modeling the way that electrons scatter from the beam we can bolster these simulations and more accurately predict experimental outcomes. The model currently implemented in the LSH of interest is based on work by Papp and does not self-consistently preserve momentum in the slightly relativistic regime; here we adopt a model proposed by Braams and Karney and implement a Romberg integration scheme to compute the diffusion tensor. In this paper we will provide background on the Braams-Karney diffusion tensor as well as the Romberg integration scheme we employed to numerically solve for it. We will show that our integration scheme is accurate in solving for the set of scalar potentials used to re-express the diffusion tensor in differential form, and in solving for the diffusion coefficients in the larger LSH code. By using this diffusion tensor rather than the existing Papp one, and numerically integrating it with a Romberg method, we produce much more accurate, self-consistent results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Assessing modifications to the Abdul-Razzak and Ghan aerosol activation parameterization (version ARG2000) to improve simulated aerosol–cloud radiative effects in the UK Met Office Unified Model (UM version 13.0)

The representation of aerosol activation is a key source of uncertainty in global composition-climate model simulations of aerosol–cloud interactions. The Abdul-Razzak and Ghan (ARG) activation parameterization is used in several global and regional models that employ modal aerosol microphysics schemes. In this study, we investigate the ability of the ARG parameterization to reproduce simulations with a cloud parcel model and find its performance is sensitive to the geometric standard deviations (widths) of the lognormal aerosol modes. We recommend adjustments to three constant parameters in the ARG equations, which improve the performance of the parameterization for small mode widths and its ability to simulate activation in polluted conditions. For the accumulation mode width of 1.4 used in the Met Office Unified Model (UM), the modifications decrease the mean bias in the activated fraction of aerosols compared to a cloud parcel model from −6.6 % to +1.2 %. We implemented the improvements in the UM and compared simulated global cloud droplet concentrations with satellite observations. The simulated cloud radiative effect changes by −1.43 W m −2 (6 %) and aerosol indirect radiative forcing over the industrial period changes by −0.10 W m −2 (10 %).

Ghosh, Pratapaditya [Carnegie Mellon University, P↗

Investigating the Causes and Impacts of Convective Aggregation in a High Resolution Atmospheric GCM

Abstract A ∼50 km resolution atmospheric general circulation model (GCM) is used to investigate the impact of radiative interactions on spatial organization of convection, the model's mean state, and extreme precipitation events in the presence of realistic boundary conditions. Mechanism‐denial experiments are performed in which synoptic‐scale feedbacks between radiation and dynamics are suppressed by overwriting the model‐generated atmospheric radiative cooling rates with its monthly varying climatological values. When synoptic‐scale radiative interactions are disabled, the annual mean circulation and precipitation remain almost unchanged, however tropical convection becomes less aggregated, with an increase in cloud fraction and relative humidity in the free troposphere but a decrease in both variables in the boundary layer. Changes in cloud fraction and relative humidity in the boundary layer exhibit more sensitivity to the presence of radiative interactions than variations in the degree of aggregation. The less aggregated state is associated with a decrease in the frequency of extreme precipitation events, coincident with a decrease in the dynamical contribution to the magnitude of extreme precipitation. At regional scales, the spatial contrast in radiative cooling between dry and moist regions diminishes when radiative interactions are suppressed, reducing the upgradient transport of energy, degree of aggregation, and frequency of extreme precipitation events. However, the mean width of the tropical rain belt remains almost unaffected when radiative interactions are disabled. These results offer insights into how radiation‐circulation coupling affects the spatial organization of convection, distributions of clouds and humidity, and weather extremes.

54 ENVIRONMENTAL SCIENCES↗

Carbon-phosphorus cycle models overestimate CO 2 enrichment response in a mature Eucalyptus forest

The importance of phosphorus (P) in regulating ecosystem responses to climate change has fostered P-cycle implementation in land surface models, but their CO 2 effects predictions have not been evaluated against measurements. Here, we perform a data-driven model evaluation where simulations of eight widely used P-enabled models were confronted with observations from a long-term free-air CO 2 enrichment experiment in a mature, P-limited Eucalyptus forest. We show that most models predicted the correct sign and magnitude of the CO 2 effect on ecosystem carbon (C) sequestration, but they generally overestimated the effects on plant C uptake and growth. We identify leaf-to-canopy scaling of photosynthesis, plant tissue stoichiometry, plant belowground C allocation, and the subsequent consequences for plant-microbial interaction as key areas in which models of ecosystem C-P interaction can be improved. Together, this data-model intercomparison reveals data-driven insights into the performance and functionality of P-enabled models and adds to the existing evidence that the global CO 2 -driven carbon sink is overestimated by models.

54 ENVIRONMENTAL SCIENCES↗

Self-interacting Dark Matter, Core Collapse, and the Galaxy–Galaxy Strong-lensing Discrepancy

Abstract Gravitational lensing by galaxy clusters has emerged as a powerful tool to probe the standard cold dark matter (CDM) paradigm of structure formation in the Universe. Despite the remarkable explanatory power of CDM on large scales, tensions with observations on small scales have been reported. Recent studies find that the observational cross section for galaxy–galaxy strong lensing (GGSL) in clusters exceeds the CDM prediction by more than an order of magnitude and persists even after rigorous examination of various possible systematics. We investigate the impact of modifying the internal structure of cluster dark matter subhalos on GGSL and report that altering the inner density profile, given by r γ , to steeper slopes with γ > 2.5 can alleviate the GGSL discrepancy. This is steeper than slopes obtained with the inclusion of the contribution of baryons to the inner regions of these subhalos. Deviating from the γ ~ 1.0 cusps that CDM predicts, these steeper slopes could arise in models of self-interacting dark matter undergoing core collapse. Our results motivate additional study of subhalo core collapse in dense cluster environments.

Dutra, Isaque (ORCID:0000000170404930)↗

Modeling ammonia-fueled co-flow dual-channel protonic-ceramic fuel cells

This paper reports the model development for a dual-channel protonic-ceramic fuel cell (PCFC) operating on ammonia fuel. The model considers the coupled interactions of several physical and chemical processes, including three-dimensional heat conduction within the bipolar plates and the membrane-electrode assembly (MEA), one-dimensional flow within the fuel and air channels, detailed heterogeneous catalytic reactions within the porous composite anode structure, Butler–Volmer representation of the charge-transfer chemistry, and Nernst–Planck transport of three charged defects (protons, oxygen vacancies, and small polarons) within the dense electrolyte membrane. The membrane-electrode assembly is composed of a Ni-BCZYYb (BaCe 0.7 Zr 0.1 Y 0.1 Yb 0.1 O 3-δ ) anode, a BCZYYb electrolyte membrane, and a BCFZY (BaCo 0.4 Fe 0.4 Zr 0.1 Y 0.1 O 3-δ ) cathode. Chemical and physical parameters for the MEA model are established using previously published button-cell data. One aspect of the study is to investigate the partial ammonia decomposition upstream of the fuel cell. Such fuel cracking increases the H 2 content of the fuel entering the PCFC, which may have benefits. However, endothermic ammonia pyrolysis within the composite anode structure assists with thermal control of the cell. The dual-channel model can be considered as the unit cell of a full fuel-cell stack.

25 ENERGY STORAGE↗

Thermodynamic analysis of hydrogel swelling in aqueous sodium chloride solutions

Here, a comprehensive thermodynamic model is presented for swelling and salt partitioning of poly (n-isopropyl acrylamide) hydrogels in aqueous sodium chloride (NaCl) solutions at 298 K. Together with a Helmholtz energy expression for network elastic energy, a modified electrolyte Nonradom Two-Liquid activity coefficient model is used to represent both the long-range electrostatic interactions and the short-range van der Waals interactions present in the gel phase. The model parameters include one network parameter per hydrogel system plus two binary parameters per interaction pair in the polymer–solvent-salt systems. With semiquantitave agreement with experimental data for both hydrogel swelling and salt partitioning up to salt saturation, the analysis suggests the ion hydration between NaCl and water is the root cause for hydrogel deswelling in aqueous NaCl solution at high NaCl concentrations, i.e., NaCl weight fraction >0.03. On the other hand, the strong repulsive interaction between NaCl and hydrogel polymer is the dominant factor for salt partitioning.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes x-CD·B12X122- (x = a, ß, y; X = H, F)

We report a joint negative ion photoelectron spectroscopy (NIPES) and computational study on the electronic structures and noncovalent interactions of a series of cyclodextrin-closo-dodecaborate dianion complexes, ?-CD·B12X122- (? = a, ß, ?; X = H, F). The measured vertical / adiabatic detachment energies (VDEs / ADEs) are 1.15/0.93, 3.55/3.20, 3.90/3.60, and 3.85/3.60 eV for B12H122- and its a-, ß-, ?-CD complexes, respectively; while the corresponding values are 1.90/1.70, 4.00/3.60, 4.33/3.95, and 4.30/3.85 eV for the X = F case. These results show that the inclusion of B12X122- into the CD cavities greatly increase the electronic stability of the dianions. The effect of electronic stabilization for ß-CD is roughly the same as for ?-CD, both being considerably stronger than that for a-CD. Density functional theory (DFT) based geometry optimization reveals that B12X122- are inserted into CDs increasingly deeper from a-CD to ?-CD. The calculated VDEs and ADEs agree with the experiments well, particularly, reproducing the electron binding energy (EBE) trends. The molecular orbital analyses indicate that the most loosely bound photodetached electrons origin from the guest B12X122- moieties. In addition to a shift of all signals to larger EBE, significant changes in the signal patterns are observed. At low EBE, this is due to the splitting of highly degenerate B12X122- orbitals, while at high EBE, photodetachment from CD oxygens contributes to the new bands. The guest B12X122- and host CD nocovalent, size-specific interaction based on the independent gradient model (IGM) and energy decomposition analysis (EDA), is dominated by electrostatic interactions. The analysis further unravels unambiguiously the existence of dihydrogen bonding and how it affects the total energy that stabilizes the host-guest complexes of CDs·B12H122- compared to the general hydrogen bonding interaction in CDs·B12F122-. This work clearly exhibits strong influences on the electronic structures of dodecaborates upon clustering with CDs, with both size (a-, ß-, ?-) and molecular (X = H or F) specificities, thus providing critical molecular-level information on the cyclodextrin-closo-dodecaborate interactions of interest to medical applications, e.g. Boron neutron capature therapy. The NIPES experiments done at PNNL were supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Bioscience (X.-B.W.) and was performed at the EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. H.S. and Z.S. acknowledge the funding support of National Natural Science Foundation of China (Nos.11727810, 61720106009 and 21603074), the Science and Technology Commission of Shanghai Municipality (Nos. 19JC1412200), and the Program of Introducing Talents of Discipline to Universities 111 project (B12024). Z. L. thanks the China Scholarship Council (CSC) for financial support. We acknowledge the ECNU Multifunctional Platform for Innovation (001) and HPC Research Computing Team for providing computational and storage resources. J.W. acknowledges support from the Alexander von Humboldt foundation (Feodor Lynen Fellowship and Rückkehrerstipendium), a Freigeist fellowship of the Volkswagenfoundation and Prof. Vladimir A. Azov for helpful discussions.

Li, Zhipeng↗

Deep learning-enabled probing of irradiation-induced defects in time-series micrographs

Modeling time-series data with convolutional neural networks (CNNs) requires building a model to learn in batches as opposed to training sequentially. Coupling CNNs with in situ or operando techniques opens the possibility of accurately segmenting dynamic reactions and mass transport phenomena to understand how materials behave under the conditions in which they are used. In this article, in situ ion irradiation transmission electron microscopy (TEM) images are used as inputs into the CNN to assess the defect generation rate, defect cluster density, and saturation of defects. We then use the output segmentation maps to correlate with conventional TEM micrographs to assess the model’s ability to detail nanoscale interactions. Next, we discuss the implications of preprocessing and hyperparameters on model variability, accuracy when expanded to other datasets, and the role of regularization when controlling model variance. Ultimately, we eliminate human bias when extrapolating physical metrics, speed up analysis time, decouple reactions that happen at 100 ms intervals, and deploy models that are both accurate and transferable to similar experiments.

Burns, Kory (ORCID:0000000158019909)↗

A physics-based model of cladding wastage layer formation rate

In this report, lower length scale simulations to inform an engineering-scale model of fuel-cladding chemical interaction (FCCI) conducted under the auspices of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in FY22 are described. An overall strategy for the implementation of the BISON model is described, and the past and current lower length scale work on FCCI formation is put into the context of this overall strategy. Density functional theory and kinetic Monte Carlo simulations are used to determine the diffusion coefficient of neodymium in iron. Density functional theory calculations are also used to parameterize a parabolic approximation for the dependence of free energy on composition for the intermetallic compound Fe 17 Nd 2 . A phase-field model of the Fe-Nd system was developed that includes the random solid solution body-centered cubic phase and the intermetallic Fe 17 Nd 2 . The model was used to simulate growth of the intermetallic layer in a diffusion couple and the results were compared to experiment. The model’s prediction of the parabolic growth constant is within 40 % of the experimental value. The model is also used to simulate the formation of a grain boundary attack layer that is observed in experiment. The simulations show enhanced Nd concentration along the grain boundaries, but do not clearly show formation of a Fe 17 Nd 2 layer

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Mechanistic FCCI model for BISON

In this report, multi-scale simulations to develop a mechanistic model of fuel-cladding chemical interaction (FCCI) conducted under the auspices of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in FY23 are described. The model assumes that cladding wastage is dominated by the intermetallic phase (Fe,Cr)$_{17}$Nd$_2$, and calculates production and diffusion of Nd in the fuel, diffusion into the cladding, and formation and growth of the intermetallic wastage layer. Atomistic simulations are used to calculate diffusivity of Nd in the (Fe,Cr) system. Mesoscale simulations, informed by previous atomistic calculations, are used to determine the effective diffusivity of Nd through the fuel, accounting for empty and sodium-filled porosity within the fuel. The BISON model incorporates this data and calculates the wastage layer thickness as a function of time, assuming parabolic growth kinetics based on the best available data. The results of the new mechanistic BISON model are compared to existing assessment cases for the X447 experiment in EBR-II, and show good agreement with experimental data and the existing BISON empirical model. To improve predictions of kinetics for future work, a phase-field model that includes fuel, wastage, and cladding phases is developed. Preliminary testing indicates that the kinetics may differ significantly from the assumed parabolic growth law, suggesting direction for future improvement of the model that will allow it to be applied to other fuel designs with greater confidence.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Solar and Storage Integration in the U.S. Southeast: Implications for Resource Adequacy

Resource adequacy concerns may be very different in electricity systems that have higher levels of solar and storage, requiring changes to existing planning models. This study explores a novel approach to evaluating resource adequacy under future scenarios with higher solar and storage in the Southeast U.S. It uses NREL’s Probabilistic Resource Adequacy Suite (PRAS), a collection of probabilistic resource adequacy modeling tools, and compares results when interacting PRAS and a portfolio planning tool with a more traditional modeling approach. The results suggest that traditional models perform reasonably well with lower levels of solar PV, but at higher levels of solar probabilistic tools better capture the changes in resource adequacy concerns—such as winter energy availability—associated with higher solar systems. This is the final study in the Preparing Southeast Markets for Reliable and Affordable Integration of Solar into Operations and Planning project. Two prior reports can be found at: Solar and Storage Integration in the Southeastern United States: Economics, Reliability, and Operations. https://emp.lbl.gov/publications/solar-and-storage-integration Solar and Wind Forecast Error Reserve Sharing in a Multi-Utility Region. https://eta-publications.lbl.gov/sites/default/files/2024-11/multiutility_fe_reserve_sharing_final.pdf

14 SOLAR ENERGY↗

Hydrogen Bonding in Amorphous Indomethacin

Amorphous Indomethacin has enhanced bioavailability over its crystalline forms, yet amorphous forms can still possess a wide variety of structures. Here, Empirical Potential Structure Refinement (EPSR) has been used to provide accurate molecular models on the structure of five different amorphous Indomethacin samples, that are consistent with their high-energy X-ray diffraction patterns. It is found that the majority of molecules in amorphous Indomethacin are non-bonded or bonded to one neighboring molecule via a single hydrogen bond, in contrast to the doubly bonded dimers found in the crystalline state. The EPSR models further indicate a substantial variation in hydrogen bonding between different amorphous forms, leading to a diversity of chain structures not found in any known crystal structures. The majority of hydrogen bonds are associated with the carboxylic acid group, although a significant number of amide hydrogen bonding interactions are also found in the models. Evidence of some dipole–dipole interactions are also observed in the more structurally ordered models. The results are consistent with a distribution of Z-isomer intramolecular type conformations in the more disordered structures, that distort when stronger intermolecular hydrogen bonding occurs. The findings are supported by 1H and 2H NMR studies of the hydrogen bond dynamics in amorphous Indomethacin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Non-standard interactions in SMEFT confronted with terrestrial neutrino experiments

The Standard Model Effective Field Theory (SMEFT) provides a systematic and model-independent framework to study neutrino non-standard interactions (NSIs). We study the constraining power of the on-going neutrino oscillation experiments T2K, NO ν A, Daya Bay, Double Chooz and RENO in the SMEFT framework. A full consideration of matching is provided between different effective field theories and the renormalization group running at different scales, filling the gap between the low-energy neutrino oscillation experiments and SMEFT at the UV scale. We first illustrate our method with a top- down approach in a simplified scalar leptoquark model, showing more stringent constraints from the neutrino oscillation experiments compared to collider studies. We then provide a bottom-up study on individual dimension-6 SMEFT operators and find NSIs in neutrino experiments already sensitive to new physics at ~20 TeV when the Wilson coefficients are fixed at unity. We also investigate the correlation among multiple operators at the UV scale and find it could change the constraints on SMEFT operators by several orders of magnitude compared with when only one operator is considered. Furthermore, we find that accelerator and reactor neutrino experiments are sensitive to different SMEFT operators, which highlights the complementarity of the two experiment types.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗